Dihydrogen (H2), commonly named ‘hydrogen’, is increasingly recognised as a clean and reliable energy vector for decarbonisation and defossilisation by various sectors. The global hydrogen demand is projected to increase from 70 million tonnes in 2019 to 120 million tonnes by 2024. Hydrogen development should also meet the seventh goal of ‘affordable and clean energy’ of the United Nations. Here we review hydrogen production and life cycle analysis, hydrogen geological storage and hydrogen utilisation. Hydrogen is produced by water electrolysis, steam methane reforming, methane pyrolysis and coal gasification. We compare the environmental impact of hydrogen production routes by life cycle analysis. Hydrogen is used in power systems, transportation, hydrocarbon and ammonia production, and metallugical industries. Overall, combining electrolysis-generated hydrogen with hydrogen storage in underground porous media such as geological reservoirs and salt caverns is well suited for shifting excess off-peak energy to meet dispatchable on-peak demand.

/pdf/hydrogen-production-storage-utilisation-and-environmental-1ws99oi0mt.pdf

Hydrogen production, storage, utilisation and environmental impacts: a review

Futuristic applications of hydrogen in energy, biorefining, aerospace, pharmaceuticals and metallurgy

Ultrasound-assisted oxidative desulfurization and denitrogenation of liquid hydrocarbon fuels: A critical review.

Adsorptive desulfurization from the model fuels by functionalized UiO-66(Zr)

Deep oxidative desulfurization of gasoline induced by PMoCu@MgCu2O4-PVA composite as a high-performance heterogeneous nanocatalyst

Denitrogenation and desulfurization of model diesel fuel using functionalized polymer: Charge transfer complex formation and adsorption isotherm study

The development of artificial molecular machines is a challenging endeavor. Herein, we have synthesized a series of bispidine diamides D1-D6 that exhibit rotation reminiscent of a motor motion. Dynamic NMR, X-ray diffraction, quantum mechanical calculations, and molecular dynamics simulations provided insights into their rotational dynamics. All the diamides D1-D6 exhibited mutually independent rotation around the two bispidine arms. However, the rate of rotation and the presence or absence of directionality in amide bond rotation were found to depend on the solvent, temperature, and nature of substitution on the amide carbonyl. These engineered systems may aid in the development of biologically relevant synthetic molecular motors. Studies on homochiral and heterochiral bispidine-peptides revealed that the direction of rotation can be controlled by chirality and the nature of the amino acid.

Bispidine as a promising scaffold for designing molecular machines.

The RNA-dependent RNA polymerase (RdRp) complex of SARS-CoV-2 lies at the core of its replication and transcription processes. The interfaces between the subunits of the RdRp complex are highly conserved, facilitating the design of inhibitors with high affinity for the interaction hotspots of the complex. Here, we report development and application of a structural bioinformatics protocol to design peptides that can inhibit RdRp complex formation by targeting the interface of its core subunit nonstructural protein (nsp) 12 with accesory factor nsp7. We adopt a top-down approach for protein design by using interaction hotspots of the nsp7-nsp12 complex obtained from a long molecular dynamics trajectory as template. A large library of peptide sequences constructed from multiple hotspot motifs of nsp12 is screened in silico to determine peptide sequences with highest shape and interaction complementarity for the nsp7-nsp12 interface. Two lead designed peptide are extensively characterized using orthogonal bioanalytical methods to determine their suitability for inhibition of RdRp complexation and anti-viral activity. Their binding affinity to nsp7 (target), as determined from surface plasmon resonance (SPR) assay, is found to be comparable to that of the nsp7-nsp12 complex. Further, one of the designed peptides gives 46 % inhibition of nsp7-nsp12 complex at 10:1 peptide:nsp7 molar concentration (from ELISA assay). Further optimization of cell penetrability and target affinity of these designed peptides is expected to provide lead candidates with high anti-viral activity against SARS-CoV-2.

Template-based design of peptides to inhibit SARS-CoV-2 RNA-dependent RNA polymerase complexation

The RNA-dependent RNA polymerase (RdRp) complex of SARS-CoV-2 lies at the core of its replication and transcription processes. The interfaces between holo-RdRp subunits are highly conserved, facilitating the design of inhibitors with high affinity for the interaction interface hotspots. We, therefore, take this as a model protein complex for the application of a structural bioinformatics protocol to design peptides that inhibit RdRp complexation by preferential binding at the interface of its core subunit nonstructural protein, nsp12, with accessory factor nsp7. Here, the interaction hotspots of the nsp7-nsp12 subunit of RdRp, determined from a long molecular dynamics trajectory, are used as a template. A large library of peptide sequences constructed from multiple hotspot motifs of nsp12 is screened in-silico to determine sequences with high geometric complementarity and interaction specificity for the binding interface of nsp7 (target) in the complex. Two lead designed peptides are extensively characterized using orthogonal bioanalytical methods to determine their suitability for inhibition of RdRp complexation. Binding affinity of these peptides to accessory factor nsp7, determined using a surface plasmon resonance (SPR) assay, is slightly better than that of nsp12: dissociation constant of 133nM and 167nM, respectively, compared to 473nM for nsp12. A competitive ELISA is used to quantify inhibition of nsp7-nsp12 complexation, with one of the lead peptides giving an IC50 of 25μM . Cell penetrability and cytotoxicity are characterized using a cargo delivery assay and MTT cytotoxicity assay, respectively. Overall, this work presents a proof-of-concept of an approach for rational discovery of peptide inhibitors of SARS-CoV-2 protein-protein interactions.

An efficient computational protocol for template-based design of peptides that inhibit interactions involving SARS-CoV-2 proteins.

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Denitrogenation and desulfurization of model diesel fuel using functionalized polymer: Charge transfer complex formation and adsorption isotherm study

Bispidine as a promising scaffold for designing molecular machines.

Template-based design of peptides to inhibit SARS-CoV-2 RNA-dependent RNA polymerase complexation

An efficient computational protocol for template-based design of peptides that inhibit interactions involving SARS-CoV-2 proteins.